CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186890_s0_p7 (101372)

Formula C₃₈H₆₃NO₁₀P

MW 724.89

InChIKey QWDOCUAIGXSZGT-HGELEDQQNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 115

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 114

Rotat_Bonds 37

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.88

logP 8.1127

PSA 183.11

MR 202.712

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -573.50443

PM7_Total_Energy_ev -8838.38601

PM7_Electronic_Energy_ev -108216.326

PM7_Dipole_Debye 19.83406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.318

PM7_LUMO_Energy_ev 2.397

PM7_COSMO_Area_square_ang 680.85

PM7_COSMO_Volue_cubic_ang 995.38

PM7_Electron_Affinity_ev -2.397

PM7_Ionization_Energy_ev 6.318

PM7_Energy_Gap_ev 8.715

PM7_Global_Hardness_ev 4.3575

PM7_Global_Softness_ev 0.22948938611589215

PM7_Chemical_Potential_ev -1.9605

PM7_Electronigativity_ev 1.9605

PM7_Back_Donation_Energy_ev -1.089375

PM7_Electrophilicity_ev 0.44102814113597244

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(~{Z})-tetradec-9-enoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate

SMILES C(=CCC=CCC)CC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]

Canonical_SMILES CCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O

InChI 1/C38H64NO10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(41)49-34(32-47-50(44,45)48-33-35(39)38(42)43)31-46-36(40)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,10-13,16-17,20,22,34-35H,3-4,6,8-9,14-15,18-19,21,23-33,39H2,1-2H3,(H,42,43)(H,44,45)/p-1/fC38H63NO10P/h39H/q-1

InChI_3D 1S/C38H64NO10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(41)49-34(32-47-50(44,45)48-33-35(39)38(42)43)31-46-36(40)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,10-13,16-17,20,22,34-35H,3-4,6,8-9,14-15,18-19,21,23-33,39H2,1-2H3,(H,42,43)(H,44,45)/p+1/b7-5-,12-10-,13-11-,17-16-,22-20-/t34-,35+/m1/s1

AuxInfo 1/1/N:14,15,19,25,7,27,5,21,17,9,3,10,1,22,16,2,4,18,28,6,31,8,33,20,32,26,29,30,23,24,35,36,34,38,37,11,12,13,39,40,41,42,44,43,45,46,49,48,47,50/E:(42,43)(44,45)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;;s1s2;s3s5;s4s6;s7s14;s8;s9;s10;s11;s12;s15;s20;s21s25;s22;s23;s24s26;s28;s29;s31s32;;;;s13s34;s35s36;s37;d11;d12;d13;;s13;;s11s35;s12s38;s34;s36;d43s45s48s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s39;s39;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;.5,-2.5981,0;-3,3.4641,0;0,-3.4641,0;-2.5,4.3301,0;.5981,5.9641,0;-.4019,5.9641,0;-4.7679,11.5263,0;-5,8.6603,0;-12.1962,7.3923,0;-2,-3.4641,0;2.5981,2.5,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-1,-3.4641,0;-3,5.1962,0;1.0981,5.0981,0;-.9019,6.8301,0;-3.9019,12.0263,0;-4.5,7.7942,0;2.0981,3.366,0;-3.5,6.0622,0;1.5981,4.232,0;-1.4019,7.6962,0;-3.4019,11.1603,0;-4,6.9282,0;-1.9019,8.5622,0;-2.9019,10.2942,0;-2.4019,9.4282,0;-10.8301,7.0263,0;-5.634,10.0263,0;-7.366,9.0263,0;-11.6962,6.5263,0;-6.5,9.5263,0;-12.5622,6.0263,0;-5.634,12.0263,0;-4.5,9.5263,0;-11.6962,8.2583,0;-8.5981,7.1603,0;-13.1962,7.3923,0;-9.5981,8.8923,0;-4.7679,10.5263,0;-6,8.6603,0;-9.9641,7.5263,0;-8.232,8.5263,0;-9.0981,8.0263,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1,-2.5981,0;-3.5,3.4641,0;.25,-3.8971,0;-2,4.3301,0;.8481,6.3971,0;-.6519,5.5311,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;2.1651,2.25,0;3.0311,2.75,0;2.8481,2.067,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.933,2.3481,0;-2.067,2.8481,0;-1,-2.9641,0;-1,-3.9641,0;-3.433,4.9462,0;-2.567,5.4462,0;.6651,4.8481,0;1.5311,5.3481,0;-.4689,7.0801,0;-1.3349,6.5801,0;-4.1519,12.4593,0;-3.4689,12.2763,0;-4.067,8.0442,0;-4.933,7.5442,0;2.5311,3.616,0;1.6651,3.116,0;-3.933,5.8122,0;-3.067,6.3122,0;1.1651,3.982,0;2.0311,4.482,0;-1.8349,7.4462,0;-.9689,7.9462,0;-2.9689,11.4103,0;-3.8349,10.9103,0;-3.567,7.1782,0;-4.433,6.6782,0;-2.3349,8.3122,0;-1.4689,8.8122,0;-2.4689,10.5442,0;-3.3349,10.0442,0;-2.8349,9.1782,0;-1.9689,9.6782,0;-11.0801,7.4593,0;-10.5801,6.5933,0;-5.884,10.4593,0;-5.384,9.5933,0;-7.116,8.5933,0;-7.616,9.4593,0;-11.4462,6.0933,0;-6.75,9.9593,0;-12.3122,5.5933,0;-12.8122,6.4593,0;-12.9952,5.7763,0;

Duplicates ChEBI186890_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186890_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186890_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186890_s0_p7.sdf

Formula	C₃₈H₆₃NO₁₀P
MW	724.89
InChIKey	QWDOCUAIGXSZGT-HGELEDQQNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	115
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	114
Rotat_Bonds	37
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.88
logP	8.1127
PSA	183.11
MR	202.712
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-573.50443
PM7_Total_Energy_ev	-8838.38601
PM7_Electronic_Energy_ev	-108216.326
PM7_Dipole_Debye	19.83406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.318
PM7_LUMO_Energy_ev	2.397
PM7_COSMO_Area_square_ang	680.85
PM7_COSMO_Volue_cubic_ang	995.38
PM7_Electron_Affinity_ev	-2.397
PM7_Ionization_Energy_ev	6.318
PM7_Energy_Gap_ev	8.715
PM7_Global_Hardness_ev	4.3575
PM7_Global_Softness_ev	0.22948938611589215
PM7_Chemical_Potential_ev	-1.9605
PM7_Electronigativity_ev	1.9605
PM7_Back_Donation_Energy_ev	-1.089375
PM7_Electrophilicity_ev	0.44102814113597244
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(~{Z})-tetradec-9-enoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]
Canonical_SMILES	CCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI	1/C38H64NO10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(41)49-34(32-47-50(44,45)48-33-35(39)38(42)43)31-46-36(40)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,10-13,16-17,20,22,34-35H,3-4,6,8-9,14-15,18-19,21,23-33,39H2,1-2H3,(H,42,43)(H,44,45)/p-1/fC38H63NO10P/h39H/q-1
InChI_3D	1S/C38H64NO10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(41)49-34(32-47-50(44,45)48-33-35(39)38(42)43)31-46-36(40)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,10-13,16-17,20,22,34-35H,3-4,6,8-9,14-15,18-19,21,23-33,39H2,1-2H3,(H,42,43)(H,44,45)/p+1/b7-5-,12-10-,13-11-,17-16-,22-20-/t34-,35+/m1/s1
AuxInfo	1/1/N:14,15,19,25,7,27,5,21,17,9,3,10,1,22,16,2,4,18,28,6,31,8,33,20,32,26,29,30,23,24,35,36,34,38,37,11,12,13,39,40,41,42,44,43,45,46,49,48,47,50/E:(42,43)(44,45)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;;s1s2;s3s5;s4s6;s7s14;s8;s9;s10;s11;s12;s15;s20;s21s25;s22;s23;s24s26;s28;s29;s31s32;;;;s13s34;s35s36;s37;d11;d12;d13;;s13;;s11s35;s12s38;s34;s36;d43s45s48s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s39;s39;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;.5,-2.5981,0;-3,3.4641,0;0,-3.4641,0;-2.5,4.3301,0;.5981,5.9641,0;-.4019,5.9641,0;-4.7679,11.5263,0;-5,8.6603,0;-12.1962,7.3923,0;-2,-3.4641,0;2.5981,2.5,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-1,-3.4641,0;-3,5.1962,0;1.0981,5.0981,0;-.9019,6.8301,0;-3.9019,12.0263,0;-4.5,7.7942,0;2.0981,3.366,0;-3.5,6.0622,0;1.5981,4.232,0;-1.4019,7.6962,0;-3.4019,11.1603,0;-4,6.9282,0;-1.9019,8.5622,0;-2.9019,10.2942,0;-2.4019,9.4282,0;-10.8301,7.0263,0;-5.634,10.0263,0;-7.366,9.0263,0;-11.6962,6.5263,0;-6.5,9.5263,0;-12.5622,6.0263,0;-5.634,12.0263,0;-4.5,9.5263,0;-11.6962,8.2583,0;-8.5981,7.1603,0;-13.1962,7.3923,0;-9.5981,8.8923,0;-4.7679,10.5263,0;-6,8.6603,0;-9.9641,7.5263,0;-8.232,8.5263,0;-9.0981,8.0263,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1,-2.5981,0;-3.5,3.4641,0;.25,-3.8971,0;-2,4.3301,0;.8481,6.3971,0;-.6519,5.5311,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;2.1651,2.25,0;3.0311,2.75,0;2.8481,2.067,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.933,2.3481,0;-2.067,2.8481,0;-1,-2.9641,0;-1,-3.9641,0;-3.433,4.9462,0;-2.567,5.4462,0;.6651,4.8481,0;1.5311,5.3481,0;-.4689,7.0801,0;-1.3349,6.5801,0;-4.1519,12.4593,0;-3.4689,12.2763,0;-4.067,8.0442,0;-4.933,7.5442,0;2.5311,3.616,0;1.6651,3.116,0;-3.933,5.8122,0;-3.067,6.3122,0;1.1651,3.982,0;2.0311,4.482,0;-1.8349,7.4462,0;-.9689,7.9462,0;-2.9689,11.4103,0;-3.8349,10.9103,0;-3.567,7.1782,0;-4.433,6.6782,0;-2.3349,8.3122,0;-1.4689,8.8122,0;-2.4689,10.5442,0;-3.3349,10.0442,0;-2.8349,9.1782,0;-1.9689,9.6782,0;-11.0801,7.4593,0;-10.5801,6.5933,0;-5.884,10.4593,0;-5.384,9.5933,0;-7.116,8.5933,0;-7.616,9.4593,0;-11.4462,6.0933,0;-6.75,9.9593,0;-12.3122,5.5933,0;-12.8122,6.4593,0;-12.9952,5.7763,0;
Duplicates	ChEBI186890_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186890_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186890_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186890_s0_p7.sdf